USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 THR OG1 : rot -64:sc= 0.0338 USER MOD Set 1.2: A 58 HIS : no HE2:sc= -1.43 K(o=-1.4,f=-3.7!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 MET CE :methyl -170:sc=-0.00698 (180deg=-0.164) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -74:sc= 0.899 USER MOD Single : A 46 HIS : no HE2:sc= -5.22! C(o=-5.2!,f=-7!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot 80:sc= 0.73 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.716 -9.471 -3.864 1.00 0.00 N ATOM 273 CA THR A 22 -3.503 -9.812 -5.265 1.00 0.00 C ATOM 274 C THR A 22 -2.876 -8.648 -6.025 1.00 0.00 C ATOM 275 O THR A 22 -3.161 -7.486 -5.741 1.00 0.00 O ATOM 276 CB THR A 22 -4.822 -10.208 -5.954 1.00 0.00 C ATOM 277 OG1 THR A 22 -4.573 -10.576 -7.315 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.822 -9.063 -5.908 1.00 0.00 C ATOM 0 HA THR A 22 -2.823 -10.663 -5.283 1.00 0.00 H new ATOM 0 HB THR A 22 -5.244 -11.059 -5.419 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.417 -10.828 -7.745 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.746 -9.367 -6.401 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.032 -8.805 -4.870 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.406 -8.196 -6.420 1.00 0.00 H new ATOM 286 N GLU A 23 -2.021 -8.970 -6.991 1.00 0.00 N ATOM 287 CA GLU A 23 -1.354 -7.950 -7.791 1.00 0.00 C ATOM 288 C GLU A 23 -2.290 -6.777 -8.067 1.00 0.00 C ATOM 289 O GLU A 23 -1.868 -5.621 -8.066 1.00 0.00 O ATOM 290 CB GLU A 23 -0.863 -8.547 -9.112 1.00 0.00 C ATOM 291 CG GLU A 23 0.260 -7.753 -9.757 1.00 0.00 C ATOM 292 CD GLU A 23 0.696 -8.336 -11.088 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.107 -8.301 -12.043 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.842 -8.826 -11.173 1.00 0.00 O ATOM 0 H GLU A 23 -1.774 -9.928 -7.238 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.497 -7.583 -7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.521 -9.567 -8.936 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.700 -8.607 -9.807 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.066 -6.723 -9.905 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.114 -7.723 -9.080 1.00 0.00 H new ATOM 301 N GLN A 24 -3.561 -7.085 -8.302 1.00 0.00 N ATOM 302 CA GLN A 24 -4.557 -6.056 -8.581 1.00 0.00 C ATOM 303 C GLN A 24 -4.706 -5.108 -7.396 1.00 0.00 C ATOM 304 O GLN A 24 -4.506 -3.901 -7.527 1.00 0.00 O ATOM 305 CB GLN A 24 -5.906 -6.698 -8.909 1.00 0.00 C ATOM 306 CG GLN A 24 -6.782 -5.845 -9.812 1.00 0.00 C ATOM 307 CD GLN A 24 -8.155 -6.449 -10.034 1.00 0.00 C ATOM 308 OE1 GLN A 24 -8.890 -6.715 -9.082 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.508 -6.671 -11.294 1.00 0.00 N ATOM 0 H GLN A 24 -3.926 -8.038 -8.305 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.218 -5.481 -9.442 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.733 -7.661 -9.389 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.440 -6.896 -7.980 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.892 -4.853 -9.373 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.287 -5.715 -10.774 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.868 -6.435 -12.052 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.420 -7.077 -11.504 1.00 0.00 H new ATOM 318 N GLU A 25 -5.058 -5.663 -6.241 1.00 0.00 N ATOM 319 CA GLU A 25 -5.235 -4.864 -5.033 1.00 0.00 C ATOM 320 C GLU A 25 -3.924 -4.199 -4.624 1.00 0.00 C ATOM 321 O GLU A 25 -3.879 -2.996 -4.364 1.00 0.00 O ATOM 322 CB GLU A 25 -5.756 -5.738 -3.890 1.00 0.00 C ATOM 323 CG GLU A 25 -7.021 -6.504 -4.237 1.00 0.00 C ATOM 324 CD GLU A 25 -8.267 -5.645 -4.146 1.00 0.00 C ATOM 325 OE1 GLU A 25 -8.549 -4.903 -5.110 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.961 -5.715 -3.109 1.00 0.00 O ATOM 0 H GLU A 25 -5.226 -6.661 -6.116 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.966 -4.084 -5.247 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.979 -6.447 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.949 -5.108 -3.022 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.933 -6.904 -5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.122 -7.356 -3.564 1.00 0.00 H new ATOM 333 N THR A 26 -2.858 -4.991 -4.568 1.00 0.00 N ATOM 334 CA THR A 26 -1.546 -4.481 -4.188 1.00 0.00 C ATOM 335 C THR A 26 -1.263 -3.141 -4.858 1.00 0.00 C ATOM 336 O THR A 26 -0.865 -2.179 -4.200 1.00 0.00 O ATOM 337 CB THR A 26 -0.429 -5.474 -4.559 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.625 -6.713 -3.869 1.00 0.00 O ATOM 339 CG2 THR A 26 0.938 -4.905 -4.212 1.00 0.00 C ATOM 0 H THR A 26 -2.877 -5.988 -4.781 1.00 0.00 H new ATOM 0 HA THR A 26 -1.559 -4.348 -3.106 1.00 0.00 H new ATOM 0 HB THR A 26 -0.470 -5.648 -5.634 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.537 -6.567 -2.904 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.711 -5.624 -4.483 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.096 -3.977 -4.762 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.988 -4.705 -3.142 1.00 0.00 H new ATOM 347 N LEU A 27 -1.470 -3.085 -6.168 1.00 0.00 N ATOM 348 CA LEU A 27 -1.237 -1.861 -6.928 1.00 0.00 C ATOM 349 C LEU A 27 -2.173 -0.748 -6.467 1.00 0.00 C ATOM 350 O LEU A 27 -1.728 0.339 -6.097 1.00 0.00 O ATOM 351 CB LEU A 27 -1.432 -2.120 -8.423 1.00 0.00 C ATOM 352 CG LEU A 27 -0.373 -2.995 -9.095 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.934 -3.638 -10.354 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.868 -2.177 -9.419 1.00 0.00 C ATOM 0 H LEU A 27 -1.799 -3.872 -6.727 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.209 -1.543 -6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.406 -2.588 -8.567 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.461 -1.159 -8.937 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.090 -3.787 -8.402 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.167 -4.257 -10.819 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.792 -4.258 -10.095 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.245 -2.861 -11.052 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.611 -2.816 -9.897 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.602 -1.363 -10.094 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.282 -1.764 -8.499 1.00 0.00 H new ATOM 366 N LEU A 28 -3.472 -1.027 -6.490 1.00 0.00 N ATOM 367 CA LEU A 28 -4.472 -0.050 -6.072 1.00 0.00 C ATOM 368 C LEU A 28 -3.981 0.753 -4.872 1.00 0.00 C ATOM 369 O LEU A 28 -4.206 1.961 -4.786 1.00 0.00 O ATOM 370 CB LEU A 28 -5.786 -0.753 -5.727 1.00 0.00 C ATOM 371 CG LEU A 28 -6.734 -1.016 -6.897 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.797 -2.031 -6.505 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.379 0.281 -7.363 1.00 0.00 C ATOM 0 H LEU A 28 -3.857 -1.921 -6.794 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.641 0.638 -6.901 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.551 -1.707 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.313 -0.151 -4.987 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.155 -1.428 -7.723 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.463 -2.206 -7.350 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.318 -2.968 -6.221 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.373 -1.648 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.051 0.074 -8.196 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.944 0.722 -6.542 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.605 0.977 -7.685 1.00 0.00 H new ATOM 385 N LEU A 29 -3.306 0.075 -3.949 1.00 0.00 N ATOM 386 CA LEU A 29 -2.780 0.726 -2.755 1.00 0.00 C ATOM 387 C LEU A 29 -1.785 1.821 -3.124 1.00 0.00 C ATOM 388 O LEU A 29 -1.915 2.966 -2.690 1.00 0.00 O ATOM 389 CB LEU A 29 -2.109 -0.303 -1.843 1.00 0.00 C ATOM 390 CG LEU A 29 -1.440 0.251 -0.584 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.486 0.638 0.450 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.466 -0.766 -0.007 1.00 0.00 C ATOM 0 H LEU A 29 -3.111 -0.925 -4.005 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.614 1.184 -2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.859 -1.034 -1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.358 -0.839 -2.424 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.881 1.146 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.991 1.030 1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.144 1.401 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.074 -0.240 0.719 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.001 -0.355 0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.003 -1.679 0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.303 -0.993 -0.746 1.00 0.00 H new ATOM 404 N LEU A 30 -0.792 1.463 -3.931 1.00 0.00 N ATOM 405 CA LEU A 30 0.226 2.415 -4.362 1.00 0.00 C ATOM 406 C LEU A 30 -0.414 3.640 -5.007 1.00 0.00 C ATOM 407 O LEU A 30 -0.108 4.775 -4.644 1.00 0.00 O ATOM 408 CB LEU A 30 1.190 1.751 -5.346 1.00 0.00 C ATOM 409 CG LEU A 30 2.142 0.711 -4.754 1.00 0.00 C ATOM 410 CD1 LEU A 30 3.445 1.365 -4.321 1.00 0.00 C ATOM 411 CD2 LEU A 30 1.487 -0.006 -3.582 1.00 0.00 C ATOM 0 H LEU A 30 -0.670 0.520 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 30 0.782 2.739 -3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.604 1.273 -6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.785 2.530 -5.822 1.00 0.00 H new ATOM 0 HG LEU A 30 2.368 -0.026 -5.524 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.110 0.609 -3.902 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.922 1.831 -5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.238 2.124 -3.567 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.179 -0.742 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.230 0.719 -2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.582 -0.509 -3.923 1.00 0.00 H new ATOM 423 N GLU A 31 -1.305 3.401 -5.965 1.00 0.00 N ATOM 424 CA GLU A 31 -1.988 4.486 -6.660 1.00 0.00 C ATOM 425 C GLU A 31 -2.489 5.534 -5.671 1.00 0.00 C ATOM 426 O GLU A 31 -2.162 6.715 -5.784 1.00 0.00 O ATOM 427 CB GLU A 31 -3.160 3.939 -7.477 1.00 0.00 C ATOM 428 CG GLU A 31 -4.047 5.021 -8.070 1.00 0.00 C ATOM 429 CD GLU A 31 -4.853 4.530 -9.257 1.00 0.00 C ATOM 430 OE1 GLU A 31 -5.498 3.468 -9.136 1.00 0.00 O ATOM 431 OE2 GLU A 31 -4.838 5.208 -10.305 1.00 0.00 O ATOM 0 H GLU A 31 -1.570 2.467 -6.277 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.274 4.959 -7.334 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.771 3.318 -8.284 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.765 3.293 -6.841 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.727 5.390 -7.302 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.428 5.863 -8.379 1.00 0.00 H new ATOM 438 N ALA A 32 -3.286 5.094 -4.703 1.00 0.00 N ATOM 439 CA ALA A 32 -3.831 5.993 -3.694 1.00 0.00 C ATOM 440 C ALA A 32 -2.722 6.596 -2.839 1.00 0.00 C ATOM 441 O ALA A 32 -2.731 7.792 -2.545 1.00 0.00 O ATOM 442 CB ALA A 32 -4.834 5.257 -2.818 1.00 0.00 C ATOM 0 H ALA A 32 -3.569 4.120 -4.596 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.342 6.808 -4.207 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.233 5.941 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.649 4.880 -3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.339 4.422 -2.321 1.00 0.00 H new ATOM 448 N LEU A 33 -1.768 5.762 -2.442 1.00 0.00 N ATOM 449 CA LEU A 33 -0.651 6.213 -1.619 1.00 0.00 C ATOM 450 C LEU A 33 -0.054 7.504 -2.171 1.00 0.00 C ATOM 451 O LEU A 33 0.602 8.254 -1.449 1.00 0.00 O ATOM 452 CB LEU A 33 0.427 5.129 -1.548 1.00 0.00 C ATOM 453 CG LEU A 33 0.282 4.112 -0.416 1.00 0.00 C ATOM 454 CD1 LEU A 33 1.304 2.996 -0.566 1.00 0.00 C ATOM 455 CD2 LEU A 33 0.430 4.795 0.936 1.00 0.00 C ATOM 0 H LEU A 33 -1.745 4.770 -2.676 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.028 6.409 -0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.435 4.590 -2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.397 5.616 -1.450 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.714 3.674 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.185 2.282 0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.151 2.488 -1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.309 3.417 -0.536 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.324 4.056 1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.413 5.261 1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.341 5.558 1.045 1.00 0.00 H new ATOM 467 N GLU A 34 -0.288 7.756 -3.456 1.00 0.00 N ATOM 468 CA GLU A 34 0.226 8.957 -4.104 1.00 0.00 C ATOM 469 C GLU A 34 -0.724 10.133 -3.900 1.00 0.00 C ATOM 470 O GLU A 34 -0.291 11.263 -3.677 1.00 0.00 O ATOM 471 CB GLU A 34 0.433 8.707 -5.599 1.00 0.00 C ATOM 472 CG GLU A 34 1.807 8.154 -5.939 1.00 0.00 C ATOM 473 CD GLU A 34 2.029 8.021 -7.433 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.597 7.001 -8.010 1.00 0.00 O ATOM 475 OE2 GLU A 34 2.635 8.938 -8.026 1.00 0.00 O ATOM 0 H GLU A 34 -0.829 7.145 -4.068 1.00 0.00 H new ATOM 0 HA GLU A 34 1.185 9.204 -3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.327 8.010 -5.951 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.283 9.642 -6.139 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.572 8.807 -5.519 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.928 7.178 -5.469 1.00 0.00 H new ATOM 482 N MET A 35 -2.022 9.859 -3.980 1.00 0.00 N ATOM 483 CA MET A 35 -3.034 10.894 -3.804 1.00 0.00 C ATOM 484 C MET A 35 -3.585 10.880 -2.382 1.00 0.00 C ATOM 485 O MET A 35 -3.530 11.886 -1.674 1.00 0.00 O ATOM 486 CB MET A 35 -4.173 10.700 -4.806 1.00 0.00 C ATOM 487 CG MET A 35 -3.731 10.806 -6.257 1.00 0.00 C ATOM 488 SD MET A 35 -5.120 10.938 -7.399 1.00 0.00 S ATOM 489 CE MET A 35 -5.917 9.353 -7.147 1.00 0.00 C ATOM 0 H MET A 35 -2.398 8.929 -4.166 1.00 0.00 H new ATOM 0 HA MET A 35 -2.563 11.861 -3.983 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.626 9.722 -4.643 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.945 11.445 -4.615 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.086 11.677 -6.373 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.135 9.931 -6.516 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.686 9.208 -7.906 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.176 8.557 -7.224 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.374 9.329 -6.158 1.00 0.00 H new ATOM 499 N TYR A 36 -4.116 9.734 -1.969 1.00 0.00 N ATOM 500 CA TYR A 36 -4.679 9.590 -0.632 1.00 0.00 C ATOM 501 C TYR A 36 -3.615 9.134 0.361 1.00 0.00 C ATOM 502 O TYR A 36 -3.913 8.448 1.339 1.00 0.00 O ATOM 503 CB TYR A 36 -5.837 8.591 -0.649 1.00 0.00 C ATOM 504 CG TYR A 36 -6.927 8.944 -1.636 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.546 10.188 -1.602 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.338 8.034 -2.602 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.542 10.515 -2.501 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.333 8.353 -3.506 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.932 9.594 -3.452 1.00 0.00 C ATOM 510 OH TYR A 36 -9.924 9.915 -4.350 1.00 0.00 O ATOM 0 H TYR A 36 -4.168 8.891 -2.541 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.052 10.564 -0.316 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.448 7.601 -0.888 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.269 8.531 0.350 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.243 10.911 -0.860 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.872 7.061 -2.647 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -9.013 11.486 -2.460 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.640 7.634 -4.251 1.00 0.00 H new ATOM 0 HH TYR A 36 -10.078 9.157 -4.952 1.00 0.00 H new ATOM 520 N LYS A 37 -2.370 9.522 0.104 1.00 0.00 N ATOM 521 CA LYS A 37 -1.259 9.157 0.975 1.00 0.00 C ATOM 522 C LYS A 37 -1.697 9.133 2.436 1.00 0.00 C ATOM 523 O LYS A 37 -1.857 8.066 3.028 1.00 0.00 O ATOM 524 CB LYS A 37 -0.100 10.140 0.796 1.00 0.00 C ATOM 525 CG LYS A 37 1.092 9.844 1.690 1.00 0.00 C ATOM 526 CD LYS A 37 2.100 10.981 1.669 1.00 0.00 C ATOM 527 CE LYS A 37 3.383 10.602 2.394 1.00 0.00 C ATOM 528 NZ LYS A 37 4.251 11.786 2.641 1.00 0.00 N ATOM 0 H LYS A 37 -2.105 10.090 -0.701 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.926 8.157 0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.224 10.122 -0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.456 11.150 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.750 9.679 2.712 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.574 8.923 1.362 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.329 11.247 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.664 11.864 2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.137 10.128 3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.930 9.867 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.115 11.486 3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.507 12.224 1.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.738 12.476 3.226 1.00 0.00 H new ATOM 542 N ASP A 38 -1.892 10.315 3.010 1.00 0.00 N ATOM 543 CA ASP A 38 -2.315 10.429 4.401 1.00 0.00 C ATOM 544 C ASP A 38 -3.795 10.088 4.548 1.00 0.00 C ATOM 545 O ASP A 38 -4.186 9.361 5.462 1.00 0.00 O ATOM 546 CB ASP A 38 -2.050 11.842 4.922 1.00 0.00 C ATOM 547 CG ASP A 38 -2.386 12.909 3.899 1.00 0.00 C ATOM 548 OD1 ASP A 38 -1.683 12.985 2.870 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.350 13.669 4.128 1.00 0.00 O ATOM 0 H ASP A 38 -1.764 11.208 2.534 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.736 9.718 4.991 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.638 12.010 5.824 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.001 11.931 5.204 1.00 0.00 H new ATOM 554 N ASP A 39 -4.612 10.618 3.645 1.00 0.00 N ATOM 555 CA ASP A 39 -6.048 10.370 3.675 1.00 0.00 C ATOM 556 C ASP A 39 -6.345 8.878 3.558 1.00 0.00 C ATOM 557 O ASP A 39 -6.706 8.389 2.488 1.00 0.00 O ATOM 558 CB ASP A 39 -6.742 11.130 2.543 1.00 0.00 C ATOM 559 CG ASP A 39 -7.010 12.580 2.899 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.068 13.263 3.352 1.00 0.00 O ATOM 561 OD2 ASP A 39 -8.161 13.031 2.724 1.00 0.00 O ATOM 0 H ASP A 39 -4.304 11.222 2.883 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.433 10.725 4.631 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.123 11.087 1.647 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.684 10.638 2.303 1.00 0.00 H new ATOM 566 N TRP A 40 -6.189 8.162 4.665 1.00 0.00 N ATOM 567 CA TRP A 40 -6.439 6.725 4.687 1.00 0.00 C ATOM 568 C TRP A 40 -7.905 6.423 4.399 1.00 0.00 C ATOM 569 O TRP A 40 -8.231 5.399 3.799 1.00 0.00 O ATOM 570 CB TRP A 40 -6.041 6.138 6.042 1.00 0.00 C ATOM 571 CG TRP A 40 -4.566 6.184 6.300 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.908 7.031 7.146 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.565 5.350 5.706 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.559 6.774 7.113 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.323 5.746 6.239 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.598 4.306 4.778 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.127 5.135 5.872 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.410 3.700 4.415 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.188 4.115 4.961 1.00 0.00 C ATOM 0 H TRP A 40 -5.891 8.552 5.559 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.833 6.264 3.907 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.558 6.683 6.832 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.380 5.103 6.095 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.379 7.791 7.752 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.848 7.269 7.652 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.535 3.978 4.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.184 5.454 6.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.424 2.892 3.698 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.277 3.621 4.657 1.00 0.00 H new ATOM 590 N ASN A 41 -8.786 7.321 4.829 1.00 0.00 N ATOM 591 CA ASN A 41 -10.218 7.149 4.617 1.00 0.00 C ATOM 592 C ASN A 41 -10.513 6.783 3.166 1.00 0.00 C ATOM 593 O ASN A 41 -11.301 5.878 2.889 1.00 0.00 O ATOM 594 CB ASN A 41 -10.968 8.429 4.994 1.00 0.00 C ATOM 595 CG ASN A 41 -10.919 8.709 6.484 1.00 0.00 C ATOM 596 OD1 ASN A 41 -11.611 8.063 7.271 1.00 0.00 O ATOM 597 ND2 ASN A 41 -10.100 9.677 6.877 1.00 0.00 N ATOM 0 H ASN A 41 -8.533 8.175 5.326 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.559 6.334 5.255 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.537 9.272 4.454 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -12.007 8.345 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.026 9.912 7.867 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.545 10.186 6.189 1.00 0.00 H new ATOM 604 N LYS A 42 -9.875 7.493 2.241 1.00 0.00 N ATOM 605 CA LYS A 42 -10.066 7.243 0.817 1.00 0.00 C ATOM 606 C LYS A 42 -9.337 5.975 0.385 1.00 0.00 C ATOM 607 O LYS A 42 -9.904 5.123 -0.299 1.00 0.00 O ATOM 608 CB LYS A 42 -9.567 8.435 -0.002 1.00 0.00 C ATOM 609 CG LYS A 42 -10.530 9.609 -0.015 1.00 0.00 C ATOM 610 CD LYS A 42 -10.719 10.191 1.376 1.00 0.00 C ATOM 611 CE LYS A 42 -11.494 11.499 1.333 1.00 0.00 C ATOM 612 NZ LYS A 42 -11.512 12.177 2.658 1.00 0.00 N ATOM 0 H LYS A 42 -9.221 8.247 2.452 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.132 7.107 0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.609 8.766 0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.388 8.111 -1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.154 10.382 -0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.494 9.286 -0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.249 9.474 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.745 10.359 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.047 12.162 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.517 11.305 1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.050 13.064 2.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.962 11.555 3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.537 12.386 2.954 1.00 0.00 H new ATOM 626 N VAL A 43 -8.076 5.855 0.789 1.00 0.00 N ATOM 627 CA VAL A 43 -7.270 4.690 0.446 1.00 0.00 C ATOM 628 C VAL A 43 -8.109 3.416 0.467 1.00 0.00 C ATOM 629 O VAL A 43 -7.898 2.508 -0.337 1.00 0.00 O ATOM 630 CB VAL A 43 -6.082 4.525 1.411 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.419 3.169 1.217 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.078 5.651 1.216 1.00 0.00 C ATOM 0 H VAL A 43 -7.591 6.551 1.355 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.889 4.855 -0.562 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.457 4.576 2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.582 3.071 1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.144 2.378 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.056 3.085 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.245 5.519 1.906 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.707 5.634 0.191 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.562 6.608 1.411 1.00 0.00 H new ATOM 642 N SER A 44 -9.061 3.357 1.393 1.00 0.00 N ATOM 643 CA SER A 44 -9.930 2.193 1.522 1.00 0.00 C ATOM 644 C SER A 44 -10.901 2.108 0.349 1.00 0.00 C ATOM 645 O SER A 44 -11.025 1.066 -0.294 1.00 0.00 O ATOM 646 CB SER A 44 -10.706 2.253 2.838 1.00 0.00 C ATOM 647 OG SER A 44 -11.738 3.222 2.778 1.00 0.00 O ATOM 0 H SER A 44 -9.250 4.101 2.065 1.00 0.00 H new ATOM 0 HA SER A 44 -9.304 1.301 1.518 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.134 1.275 3.056 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.025 2.493 3.655 1.00 0.00 H new ATOM 0 HG SER A 44 -11.348 4.119 2.837 1.00 0.00 H new ATOM 653 N GLU A 45 -11.589 3.212 0.076 1.00 0.00 N ATOM 654 CA GLU A 45 -12.551 3.263 -1.019 1.00 0.00 C ATOM 655 C GLU A 45 -11.856 3.064 -2.363 1.00 0.00 C ATOM 656 O GLU A 45 -12.410 2.452 -3.276 1.00 0.00 O ATOM 657 CB GLU A 45 -13.297 4.598 -1.011 1.00 0.00 C ATOM 658 CG GLU A 45 -12.619 5.679 -1.836 1.00 0.00 C ATOM 659 CD GLU A 45 -13.405 6.976 -1.858 1.00 0.00 C ATOM 660 OE1 GLU A 45 -14.266 7.163 -0.973 1.00 0.00 O ATOM 661 OE2 GLU A 45 -13.157 7.804 -2.760 1.00 0.00 O ATOM 0 H GLU A 45 -11.498 4.083 0.598 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.268 2.454 -0.877 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.307 4.443 -1.391 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.393 4.945 0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.624 5.868 -1.433 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.486 5.322 -2.857 1.00 0.00 H new ATOM 668 N HIS A 46 -10.638 3.585 -2.475 1.00 0.00 N ATOM 669 CA HIS A 46 -9.866 3.465 -3.707 1.00 0.00 C ATOM 670 C HIS A 46 -9.674 2.000 -4.087 1.00 0.00 C ATOM 671 O HIS A 46 -9.797 1.629 -5.255 1.00 0.00 O ATOM 672 CB HIS A 46 -8.506 4.146 -3.550 1.00 0.00 C ATOM 673 CG HIS A 46 -7.689 4.147 -4.805 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.809 5.115 -5.781 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.734 3.293 -5.241 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.965 4.854 -6.763 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.300 3.754 -6.460 1.00 0.00 N ATOM 0 H HIS A 46 -10.165 4.094 -1.728 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.421 3.959 -4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.659 5.175 -3.225 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.946 3.643 -2.762 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.449 5.908 -5.749 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.379 2.413 -4.726 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.840 5.441 -7.661 1.00 0.00 H new ATOM 686 N VAL A 47 -9.370 1.170 -3.094 1.00 0.00 N ATOM 687 CA VAL A 47 -9.161 -0.254 -3.324 1.00 0.00 C ATOM 688 C VAL A 47 -10.471 -0.954 -3.667 1.00 0.00 C ATOM 689 O VAL A 47 -10.660 -1.428 -4.787 1.00 0.00 O ATOM 690 CB VAL A 47 -8.535 -0.936 -2.093 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.384 -2.431 -2.329 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.193 -0.302 -1.758 1.00 0.00 C ATOM 0 H VAL A 47 -9.263 1.460 -2.122 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.475 -0.340 -4.166 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.201 -0.793 -1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.940 -2.895 -1.448 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.364 -2.871 -2.516 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.740 -2.600 -3.192 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.765 -0.796 -0.886 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.517 -0.412 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.335 0.757 -1.542 1.00 0.00 H new ATOM 702 N GLY A 48 -11.376 -1.014 -2.695 1.00 0.00 N ATOM 703 CA GLY A 48 -12.659 -1.657 -2.914 1.00 0.00 C ATOM 704 C GLY A 48 -13.004 -2.649 -1.821 1.00 0.00 C ATOM 705 O GLY A 48 -13.891 -2.401 -1.005 1.00 0.00 O ATOM 0 H GLY A 48 -11.244 -0.629 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.438 -0.897 -2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.645 -2.170 -3.875 1.00 0.00 H new ATOM 709 N SER A 49 -12.301 -3.778 -1.805 1.00 0.00 N ATOM 710 CA SER A 49 -12.542 -4.814 -0.808 1.00 0.00 C ATOM 711 C SER A 49 -11.489 -4.762 0.295 1.00 0.00 C ATOM 712 O SER A 49 -11.016 -5.796 0.767 1.00 0.00 O ATOM 713 CB SER A 49 -12.539 -6.195 -1.466 1.00 0.00 C ATOM 714 OG SER A 49 -13.741 -6.421 -2.183 1.00 0.00 O ATOM 0 H SER A 49 -11.560 -3.998 -2.471 1.00 0.00 H new ATOM 0 HA SER A 49 -13.520 -4.634 -0.362 1.00 0.00 H new ATOM 0 HB2 SER A 49 -11.688 -6.277 -2.142 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.416 -6.964 -0.704 1.00 0.00 H new ATOM 0 HG SER A 49 -13.714 -7.309 -2.596 1.00 0.00 H new ATOM 720 N ARG A 50 -11.126 -3.549 0.701 1.00 0.00 N ATOM 721 CA ARG A 50 -10.128 -3.360 1.747 1.00 0.00 C ATOM 722 C ARG A 50 -10.448 -2.127 2.587 1.00 0.00 C ATOM 723 O ARG A 50 -10.950 -1.126 2.075 1.00 0.00 O ATOM 724 CB ARG A 50 -8.734 -3.224 1.132 1.00 0.00 C ATOM 725 CG ARG A 50 -8.322 -4.418 0.287 1.00 0.00 C ATOM 726 CD ARG A 50 -7.922 -5.603 1.153 1.00 0.00 C ATOM 727 NE ARG A 50 -7.592 -6.779 0.352 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.322 -7.970 0.874 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.343 -8.143 2.188 1.00 0.00 N ATOM 730 NH2 ARG A 50 -7.030 -8.993 0.080 1.00 0.00 N ATOM 0 H ARG A 50 -11.508 -2.683 0.321 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.147 -4.235 2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.704 -2.326 0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.005 -3.086 1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.147 -4.705 -0.366 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.488 -4.139 -0.357 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.064 -5.330 1.767 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.737 -5.846 1.835 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.568 -6.680 -0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.567 -7.360 2.802 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.135 -9.059 2.585 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.013 -8.865 -0.932 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.823 -9.907 0.482 1.00 0.00 H new ATOM 744 N THR A 51 -10.155 -2.207 3.881 1.00 0.00 N ATOM 745 CA THR A 51 -10.412 -1.099 4.793 1.00 0.00 C ATOM 746 C THR A 51 -9.133 -0.327 5.094 1.00 0.00 C ATOM 747 O THR A 51 -8.043 -0.734 4.694 1.00 0.00 O ATOM 748 CB THR A 51 -11.025 -1.592 6.117 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.392 -0.475 6.933 1.00 0.00 O ATOM 750 CG2 THR A 51 -10.043 -2.477 6.871 1.00 0.00 C ATOM 0 H THR A 51 -9.739 -3.028 4.321 1.00 0.00 H new ATOM 0 HA THR A 51 -11.123 -0.439 4.296 1.00 0.00 H new ATOM 0 HB THR A 51 -11.914 -2.178 5.884 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.783 -0.797 7.772 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.498 -2.813 7.803 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.788 -3.342 6.259 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.139 -1.910 7.092 1.00 0.00 H new ATOM 758 N GLN A 52 -9.274 0.789 5.803 1.00 0.00 N ATOM 759 CA GLN A 52 -8.128 1.618 6.158 1.00 0.00 C ATOM 760 C GLN A 52 -7.002 0.769 6.740 1.00 0.00 C ATOM 761 O GLN A 52 -5.931 0.650 6.145 1.00 0.00 O ATOM 762 CB GLN A 52 -8.543 2.694 7.162 1.00 0.00 C ATOM 763 CG GLN A 52 -9.402 3.792 6.557 1.00 0.00 C ATOM 764 CD GLN A 52 -10.190 4.559 7.601 1.00 0.00 C ATOM 765 OE1 GLN A 52 -9.696 5.528 8.180 1.00 0.00 O ATOM 766 NE2 GLN A 52 -11.422 4.129 7.848 1.00 0.00 N ATOM 0 H GLN A 52 -10.170 1.139 6.142 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.763 2.099 5.250 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.091 2.225 7.979 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.648 3.141 7.594 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.765 4.485 6.007 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.092 3.353 5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.791 3.322 7.345 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -11.999 4.606 8.541 1.00 0.00 H new ATOM 775 N ASP A 53 -7.252 0.182 7.905 1.00 0.00 N ATOM 776 CA ASP A 53 -6.259 -0.656 8.567 1.00 0.00 C ATOM 777 C ASP A 53 -5.578 -1.585 7.567 1.00 0.00 C ATOM 778 O ASP A 53 -4.389 -1.442 7.284 1.00 0.00 O ATOM 779 CB ASP A 53 -6.913 -1.476 9.680 1.00 0.00 C ATOM 780 CG ASP A 53 -6.120 -2.721 10.025 1.00 0.00 C ATOM 781 OD1 ASP A 53 -5.085 -2.594 10.714 1.00 0.00 O ATOM 782 OD2 ASP A 53 -6.533 -3.822 9.606 1.00 0.00 O ATOM 0 H ASP A 53 -8.133 0.271 8.410 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.502 -0.004 9.003 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.016 -0.856 10.571 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.919 -1.763 9.373 1.00 0.00 H new ATOM 787 N GLU A 54 -6.340 -2.536 7.036 1.00 0.00 N ATOM 788 CA GLU A 54 -5.808 -3.489 6.069 1.00 0.00 C ATOM 789 C GLU A 54 -4.816 -2.813 5.128 1.00 0.00 C ATOM 790 O GLU A 54 -3.669 -3.246 5.003 1.00 0.00 O ATOM 791 CB GLU A 54 -6.946 -4.118 5.262 1.00 0.00 C ATOM 792 CG GLU A 54 -7.646 -5.257 5.983 1.00 0.00 C ATOM 793 CD GLU A 54 -8.857 -5.769 5.226 1.00 0.00 C ATOM 794 OE1 GLU A 54 -9.611 -4.938 4.679 1.00 0.00 O ATOM 795 OE2 GLU A 54 -9.049 -7.003 5.182 1.00 0.00 O ATOM 0 H GLU A 54 -7.327 -2.667 7.259 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.285 -4.272 6.618 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.678 -3.347 5.021 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.549 -4.487 4.317 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.942 -6.076 6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.956 -4.920 6.972 1.00 0.00 H new ATOM 802 N CYS A 55 -5.264 -1.750 4.469 1.00 0.00 N ATOM 803 CA CYS A 55 -4.416 -1.014 3.538 1.00 0.00 C ATOM 804 C CYS A 55 -3.128 -0.561 4.217 1.00 0.00 C ATOM 805 O CYS A 55 -2.036 -0.720 3.669 1.00 0.00 O ATOM 806 CB CYS A 55 -5.166 0.197 2.980 1.00 0.00 C ATOM 807 SG CYS A 55 -6.726 -0.213 2.164 1.00 0.00 S ATOM 0 H CYS A 55 -6.209 -1.379 4.562 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.157 -1.682 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.366 0.894 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.521 0.714 2.269 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.649 -0.399 3.061 1.00 0.00 H new ATOM 813 N ILE A 56 -3.262 0.005 5.412 1.00 0.00 N ATOM 814 CA ILE A 56 -2.109 0.481 6.165 1.00 0.00 C ATOM 815 C ILE A 56 -1.107 -0.643 6.405 1.00 0.00 C ATOM 816 O ILE A 56 0.099 -0.463 6.227 1.00 0.00 O ATOM 817 CB ILE A 56 -2.530 1.077 7.522 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.342 2.357 7.312 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.306 1.354 8.381 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.150 2.765 8.524 1.00 0.00 C ATOM 0 H ILE A 56 -4.158 0.145 5.879 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.640 1.261 5.565 1.00 0.00 H new ATOM 0 HB ILE A 56 -3.158 0.353 8.041 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.664 3.168 7.047 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.016 2.216 6.467 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.620 1.775 9.336 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.765 0.424 8.554 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.655 2.062 7.869 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.700 3.680 8.303 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.853 1.971 8.777 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.480 2.939 9.366 1.00 0.00 H new ATOM 832 N LEU A 57 -1.612 -1.803 6.808 1.00 0.00 N ATOM 833 CA LEU A 57 -0.762 -2.959 7.071 1.00 0.00 C ATOM 834 C LEU A 57 -0.016 -3.384 5.810 1.00 0.00 C ATOM 835 O LEU A 57 1.212 -3.319 5.750 1.00 0.00 O ATOM 836 CB LEU A 57 -1.599 -4.124 7.599 1.00 0.00 C ATOM 837 CG LEU A 57 -2.537 -3.803 8.764 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.337 -5.034 9.160 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.748 -3.272 9.953 1.00 0.00 C ATOM 0 H LEU A 57 -2.607 -1.969 6.960 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.029 -2.675 7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.196 -4.519 6.777 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.922 -4.919 7.912 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.235 -3.030 8.442 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.999 -4.786 9.990 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.931 -5.371 8.310 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.656 -5.829 9.464 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.431 -3.049 10.773 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.027 -4.023 10.276 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.220 -2.363 9.663 1.00 0.00 H new ATOM 851 N HIS A 58 -0.768 -3.817 4.802 1.00 0.00 N ATOM 852 CA HIS A 58 -0.179 -4.251 3.540 1.00 0.00 C ATOM 853 C HIS A 58 0.930 -3.298 3.103 1.00 0.00 C ATOM 854 O HIS A 58 1.958 -3.726 2.577 1.00 0.00 O ATOM 855 CB HIS A 58 -1.252 -4.336 2.455 1.00 0.00 C ATOM 856 CG HIS A 58 -0.727 -4.793 1.129 1.00 0.00 C ATOM 857 ND1 HIS A 58 0.070 -5.908 0.979 1.00 0.00 N ATOM 858 CD2 HIS A 58 -0.892 -4.281 -0.113 1.00 0.00 C ATOM 859 CE1 HIS A 58 0.375 -6.060 -0.298 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.197 -5.086 -0.982 1.00 0.00 N ATOM 0 H HIS A 58 -1.786 -3.876 4.835 1.00 0.00 H new ATOM 0 HA HIS A 58 0.254 -5.240 3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.035 -5.020 2.782 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.715 -3.356 2.335 1.00 0.00 H new ATOM 0 HD1 HIS A 58 0.376 -6.520 1.735 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.464 -3.402 -0.373 1.00 0.00 H new ATOM 0 HE1 HIS A 58 0.988 -6.847 -0.712 1.00 0.00 H new ATOM 869 N PHE A 59 0.715 -2.006 3.324 1.00 0.00 N ATOM 870 CA PHE A 59 1.695 -0.993 2.951 1.00 0.00 C ATOM 871 C PHE A 59 2.983 -1.161 3.752 1.00 0.00 C ATOM 872 O PHE A 59 4.050 -1.405 3.188 1.00 0.00 O ATOM 873 CB PHE A 59 1.121 0.408 3.174 1.00 0.00 C ATOM 874 CG PHE A 59 2.173 1.475 3.291 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.917 1.856 2.187 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.417 2.095 4.506 1.00 0.00 C ATOM 877 CE1 PHE A 59 3.885 2.838 2.291 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.383 3.077 4.616 1.00 0.00 C ATOM 879 CZ PHE A 59 4.119 3.448 3.507 1.00 0.00 C ATOM 0 H PHE A 59 -0.130 -1.635 3.760 1.00 0.00 H new ATOM 0 HA PHE A 59 1.927 -1.119 1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.455 0.655 2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.516 0.404 4.081 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.739 1.381 1.234 1.00 0.00 H new ATOM 0 HD2 PHE A 59 1.846 1.808 5.376 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.457 3.127 1.422 1.00 0.00 H new ATOM 0 HE2 PHE A 59 3.563 3.554 5.568 1.00 0.00 H new ATOM 0 HZ PHE A 59 4.876 4.214 3.591 1.00 0.00 H new ATOM 889 N LEU A 60 2.874 -1.028 5.069 1.00 0.00 N ATOM 890 CA LEU A 60 4.029 -1.165 5.950 1.00 0.00 C ATOM 891 C LEU A 60 4.897 -2.346 5.529 1.00 0.00 C ATOM 892 O LEU A 60 6.123 -2.300 5.641 1.00 0.00 O ATOM 893 CB LEU A 60 3.573 -1.342 7.399 1.00 0.00 C ATOM 894 CG LEU A 60 2.915 -0.125 8.049 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.334 -0.493 9.406 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.915 1.013 8.186 1.00 0.00 C ATOM 0 H LEU A 60 1.998 -0.825 5.551 1.00 0.00 H new ATOM 0 HA LEU A 60 4.624 -0.255 5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.870 -2.174 7.439 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.438 -1.626 7.999 1.00 0.00 H new ATOM 0 HG LEU A 60 2.100 0.210 7.407 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.870 0.386 9.854 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.585 -1.275 9.281 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.130 -0.854 10.057 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.429 1.871 8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.751 0.690 8.806 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.283 1.295 7.199 1.00 0.00 H new